triclosan-beta-D-glucopyranoside

ID: ALA4562225

Chembl Id: CHEMBL4562225

PubChem CID: 101086886

Max Phase: Preclinical

Molecular Formula: C18H17Cl3O7

Molecular Weight: 451.69

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  OC[C@H]1O[C@@H](Oc2cc(Cl)ccc2Oc2ccc(Cl)cc2Cl)[C@H](O)[C@@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C18H17Cl3O7/c19-8-1-3-11(10(21)5-8)26-12-4-2-9(20)6-13(12)27-18-17(25)16(24)15(23)14(7-22)28-18/h1-6,14-18,22-25H,7H2/t14-,15-,16+,17-,18-/m1/s1

Standard InChI Key:  WJZNZKHWJVFUPQ-UYTYNIKBSA-N

Alternative Forms

1. Parent:

   

   ALA4562225

   (2S,3R,4S,5S,6R)-2-[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 451.69

Molecular Weight (Monoisotopic): 450.0040

AlogP: 2.62

#Rotatable Bonds: 5

Polar Surface Area: 108.61

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.20

CX Basic pKa:

CX LogP: 2.71

CX LogD: 2.71

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.55

Np Likeness Score: 0.75

References

1. Howse GL, Bovill RA, Stephens PJ, Osborn HMI..  (2019)  Synthesis and antibacterial profiles of targeted triclosan derivatives.,  162  [PMID:30408748] [10.1016/j.ejmech.2018.10.053]

Source

Source(1):

• Scientific Literature